In silico MS/MS spectra for identifying unknowns: a critical examination using CFM-ID algorithms and ENTACT mixture samples

Using prepared mixtures of ToxCast chemicals to evaluate non-targeted analysis (NTA) method performance

(2019) Jon R. Sobus et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

CFM-ID 3.0: Significantly Improved ESI-MS/MS Prediction and Compound Identification

(2019) Yannick Djoumbou-Feunang et al.   Metabolites

Linking in silico MS/MS spectra with chemistry data to improve identification of unknowns

(2019) Andrew D. McEachran et al.   Scientific Data

ChemDistiller: an engine for metabolite annotation in mass spectrometry

(2018) Ivan Laponogov et al.   BIOINFORMATICS

A comparison of three liquid chromatography (LC) retention time prediction models

(2018) Andrew D. McEachran et al.   TALANTA

Development and Application of Retention Time Prediction Models in the Suspect and Non-target Screening of Emerging Contaminants

(2018) Reza Aalizadeh et al.   JOURNAL OF HAZARDOUS MATERIALS

“MS-Ready” structures for non-targeted high-resolution mass spectrometry screening studies

(2018) Andrew D. McEachran et al.   Journal of Cheminformatics

EPA’s non-targeted analysis collaborative trial (ENTACT): genesis, design, and initial findings

(2018) Elin M. Ulrich et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

PubChem 2019 update: improved access to chemical data

(2018) Sunghwan Kim et al.   NUCLEIC ACIDS RESEARCH

Integrating tools for non-targeted analysis research and chemical safety evaluations at the US EPA

(2017) Jon R. Sobus et al.   Journal of Exposure Science and Environmental Epidemiology

Identification of small molecules using accurate mass MS/MS search

(2017) Tobias Kind et al.   MASS SPECTROMETRY REVIEWS

The CompTox Chemistry Dashboard: a community data resource for environmental chemistry

(2017) Antony J. Williams et al.   Journal of Cheminformatics

Critical Assessment of Small Molecule Identification 2016: automated methods

(2017) Emma L. Schymanski et al.   Journal of Cheminformatics

Dark matter in host-microbiome metabolomics: Tackling the unknowns–A review

(2017) B.Y. Loulou Peisl et al.   ANALYTICA CHIMICA ACTA

Identifying known unknowns using the US EPA’s CompTox Chemistry Dashboard

(2016) Andrew D. McEachran et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

Integration of Molecular Networking and In-Silico MS/MS Fragmentation for Natural Products Dereplication

(2016) Pierre-Marie Allard et al.   ANALYTICAL CHEMISTRY

Hydrogen Rearrangement Rules: Computational MS/MS Fragmentation and Structure Elucidation Using MS-FINDER Software

(2016) Hiroshi Tsugawa et al.   ANALYTICAL CHEMISTRY

Mining molecular structure databases: Identification of small molecules based on fragmentation mass spectrometry data

(2016) Franziska Hufsky et al.   MASS SPECTROMETRY REVIEWS

MetFrag relaunched: incorporating strategies beyond in silico fragmentation

(2016) Christoph Ruttkies et al.   Journal of Cheminformatics

Searching molecular structure databases with tandem mass spectra using CSI:FingerID

(2015) Kai Dührkop et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Metabolite identification through multiple kernel learning on fragmentation trees

(2014) Huibin Shen et al.   BIOINFORMATICS

Identifying Small Molecules via High Resolution Mass Spectrometry: Communicating Confidence

(2014) Emma L. Schymanski et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Competitive fragmentation modeling of ESI-MS/MS spectra for putative metabolite identification

(2014) Felicity Allen et al.   Metabolomics

CFM-ID: a web server for annotation, spectrum prediction and metabolite identification from tandem mass spectra

(2014) Felicity Allen et al.   NUCLEIC ACIDS RESEARCH

Computational mass spectrometry for small-molecule fragmentation

(2013) Franziska Hufsky et al.   TRAC-TRENDS IN ANALYTICAL CHEMISTRY

Substructure-based annotation of high-resolution multistage MSnspectral trees

(2012) Lars Ridder et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY

Identification of “Known Unknowns” Utilizing Accurate Mass Data and ChemSpider

(2011) James L. Little et al.   JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY

In silico fragmentation for computer assisted identification of metabolite mass spectra

(2010) Sebastian Wolf et al.   BMC BIOINFORMATICS